Table 2.
Average Thermodynamic Binding Free Energy Profiles for the Synthesized compounds and standard drugs towards SAR-CoV-2 Sgp and hACE-2.
| Energy Components (kcal/mol) | |||||
|---|---|---|---|---|---|
| Complex | Δ EvdW | ΔEelec | ΔGgas | ΔGsolv | ΔGbind |
| SAR-CoV-2 Sgp | |||||
| CFZ | -45.828 ± 5.481 | -27.566 ± 7.274 | -73.394±10.076 | 38.577±5.720 | -32.816± 6.070 |
| 7i | -20.002 ± 3.629 | -70.271 ± 9.366 | -90.273±7.63 | 55.547±10.525 | -34.726±8.387 |
| 7k | -34.080 ± 10.437 | 9.760 ± 26.189 | -24.319±35.263 | -1.579±26.365 | -25.898±9.878 |
| 8f | -47.124 ± 3.565 | 43.181 ± 10.061 | -3.942±10.495 | -28.813±9.856 | -32.956±3.091 |
| hACE2 | |||||
| MLN-4760 | -60.100 ± 4.673 | -341.381 ± 21.212 | -461.482±23.262 | 447.923±21.420 | -43.558±4.132 |
| 7b | -58.982 ± 6.227 | -398.646 ± 20.363 | -457.628±25.322 | 414.511±20.383 | -43.116±6.717 |
| 7h | -59.362 ± 4.122 | -407.838±8.108 | -467.200 ± 10.210 | 425.164±7.467 | -42.036±5.542 |
| 7k | -59.985± 5.699 | -427.345±12.415 | -487.330±15.695 | 441.322±11.135 | -46.008±6.552 |
| 8d | -57.574±5.421 | -412.991 ± 15.436 | -470.566±19.570 | 428.832±15.841 | -41.733±5.821 |
| 8 g | -64.115 ± 3.524 | -433.521 ± 11.806 | -497.637±12.474 | 449.407±10.815 | -48.229±5.191 |
| 8h | -64.828 ± 4.295 | -423.331 ± 14.438 | -488.159 ± 17.120 | 438.839 ± 12.930 | -49.320 ± 6.217 |
ΔEele electrostatic energy, ΔEvdW van der Waals energy, ΔGbind total binding free energy, ΔGsol solvation free energy, ΔEgas gas-phase free energy